PC-Compounds ::= {
{
id {
id cid 71461962
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
44,
44,
45,
45,
45,
46,
47,
47,
49,
49,
49,
50,
50,
51,
52,
52,
52,
53,
53,
54,
55,
55,
55,
56,
56,
56,
58,
58,
58,
59,
59,
59,
61,
61,
61,
62,
62,
63,
63,
63,
66,
66,
68,
68,
69,
69,
70,
70,
71,
71,
71,
72,
73,
73,
76,
76,
76,
78,
78,
79,
79,
81,
81,
82,
82,
83,
83,
84,
84,
85,
85,
86,
87,
87,
88,
88,
89,
90,
90,
91,
91,
92,
92,
92,
93,
93,
93,
94,
94,
95,
95
},
aid2 {
36,
43,
46,
48,
57,
60,
64,
65,
67,
69,
162,
74,
75,
77,
96,
183,
35,
36,
104,
32,
46,
105,
43,
45,
118,
40,
57,
120,
48,
49,
124,
51,
54,
131,
53,
64,
138,
58,
60,
141,
56,
67,
142,
52,
74,
144,
50,
80,
65,
154,
155,
71,
160,
161,
80,
92,
93,
75,
164,
165,
77,
168,
169,
80,
170,
171,
33,
36,
97,
34,
98,
99,
38,
39,
100,
37,
43,
101,
41,
102,
103,
106,
107,
108,
109,
110,
111,
42,
48,
112,
50,
113,
114,
44,
115,
116,
47,
54,
55,
65,
117,
53,
51,
62,
59,
60,
119,
121,
122,
66,
57,
63,
123,
125,
126,
127,
68,
128,
129,
61,
64,
130,
67,
69,
132,
75,
133,
134,
73,
135,
136,
70,
137,
77,
139,
140,
72,
143,
78,
79,
145,
146,
72,
147,
74,
76,
148,
149,
81,
82,
83,
150,
151,
84,
152,
85,
153,
87,
156,
88,
157,
90,
91,
86,
158,
86,
159,
163,
89,
166,
89,
167,
172,
94,
173,
95,
174,
175,
176,
177,
178,
179,
180,
96,
181,
96,
182
},
order {
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 32,
above 16,
top 33,
bottom 36,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 15,
top 37,
bottom 43,
below 101,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 18,
top 42,
bottom 48,
below 112,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 17,
top 55,
bottom 65,
below 117,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 19,
top 59,
bottom 60,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 24,
top 63,
bottom 57,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 23,
top 61,
bottom 64,
below 130,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 22,
top 69,
bottom 67,
below 132,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 27,
top 76,
bottom 74,
below 148,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180,
181,
182,
183
},
conformers {
{
x {
{ 9828, 10, -3 },
{ 65819, 10, -4 },
{ 115209, 10, -4 },
{ 175315, 10, -4 },
{ 181994, 10, -4 },
{ 158386, 10, -4 },
{ 96104, 10, -4 },
{ 35998, 10, -4 },
{ 125925, 10, -4 },
{ 135244, 10, -4 },
{ 198922, 10, -4 },
{ 168171, 10, -4 },
{ 191779, 10, -4 },
{ 180282, 10, -4 },
{ 85389, 10, -4 },
{ 98746, 10, -4 },
{ 62247, 10, -4 },
{ 169102, 10, -4 },
{ 158852, 10, -4 },
{ 149532, 10, -4 },
{ 108996, 10, -4 },
{ 145495, 10, -4 },
{ 122353, 10, -4 },
{ 182459, 10, -4 },
{ 71567, 10, -4 },
{ 4889, 10, -3 },
{ 176245, 10, -4 },
{ 67995, 10, -4 },
{ 184635, 10, -4 },
{ 208242, 10, -4 },
{ 84458, 10, -4 },
{ 101852, 10, -4 },
{ 111637, 10, -4 },
{ 114744, 10, -4 },
{ 7871, 10, -3 },
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{ 26678, 10, -4 },
{ 2, 10, 0 },
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{ 95786, 10, -4 },
{ 111843, 10, -4 },
{ 117776, 10, -4 },
{ 11667, 10, -3 },
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{ 87286, 10, -4 },
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{ 11268, 10, -3 },
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{ 160497, 10, -4 },
{ 69669, 10, -4 },
{ 71313, 10, -4 },
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{ 1465, 10, -2 },
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{ 167176, 10, -4 },
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{ 152785, 10, -4 },
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{ 49561, 10, -4 },
{ 55493, 10, -4 },
{ 116708, 10, -4 },
{ 151458, 10, -4 },
{ 13689, 10, -3 },
{ 171949, 10, -4 },
{ 177881, 10, -4 },
{ 109667, 10, -4 },
{ 115599, 10, -4 },
{ 131409, 10, -4 },
{ 115063, 10, -4 },
{ 195556, 10, -4 },
{ 201489, 10, -4 },
{ 143569, 10, -4 },
{ 124279, 10, -4 },
{ 131409, 10, -4 },
{ 176392, 10, -4 },
{ 147392, 10, -4 },
{ 145748, 10, -4 },
{ 11738, 10, -3 },
{ 18189, 10, -3 },
{ 11738, 10, -3 },
{ 198178, 10, -4 },
{ 196535, 10, -4 },
{ 34818, 10, -4 },
{ 40604, 10, -4 },
{ 44749, 10, -4 },
{ 54957, 10, -4 },
{ 10071, 10, -3 },
{ 94924, 10, -4 },
{ 18966, 10, -4 },
{ 24752, 10, -4 },
{ 174319, 10, -4 },
{ 172105, 10, -4 },
{ 137171, 10, -4 },
{ 13933, 10, -4 },
{ 186561, 10, -4 },
{ 188776, 10, -4 },
{ 84858, 10, -4 },
{ 79072, 10, -4 },
{ 210168, 10, -4 },
{ 212383, 10, -4 },
{ 86384, 10, -4 },
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{ 175677, 10, -4 },
{ 202348, 10, -4 },
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{ 56931, 10, -4 },
{ 52143, 10, -4 },
{ 59488, 10, -4 },
{ 170644, 10, -4 },
{ 197315, 10, -4 },
{ 184423, 10, -4 }
},
y {
{ 7176, 10, -3 },
{ 56068, 10, -4 },
{ 39925, 10, -4 },
{ -27062, 10, -4 },
{ -34505, 10, -4 },
{ 4772, 10, -4 },
{ 9347, 10, -4 },
{ 76335, 10, -4 },
{ -10919, 10, -4 },
{ 17596, 10, -4 },
{ -66339, 10, -4 },
{ 6835, 10, -4 },
{ -32443, 10, -4 },
{ -12337, 10, -3 },
{ 60192, 10, -4 },
{ 45306, 10, -4 },
{ 73016, 10, -4 },
{ -46072, 10, -4 },
{ -21681, 10, -4 },
{ -66291, 10, -4 },
{ 20915, 10, -4 },
{ -6795, 10, -4 },
{ 6029, 10, -4 },
{ -60958, 10, -4 },
{ 101532, 10, -4 },
{ 87902, 10, -4 },
{ -79969, 10, -4 },
{ 11848, 10, -3 },
{ 1454, 10, -4 },
{ -37824, 10, -4 },
{ 113099, 10, -4 },
{ 54811, 10, -4 },
{ 56874, 10, -4 },
{ 66379, 10, -4 },
{ 67635, 10, -4 },
{ 62254, 10, -4 },
{ 7714, 10, -3 },
{ 68441, 10, -4 },
{ 73822, 10, -4 },
{ -38629, 10, -4 },
{ 84583, 10, -4 },
{ -40691, 10, -4 },
{ 65573, 10, -4 },
{ -50197, 10, -4 },
{ 70954, 10, -4 },
{ 37863, 10, -4 },
{ -53244, 10, -4 },
{ -29124, 10, -4 },
{ -12176, 10, -4 },
{ 94089, 10, -4 },
{ -63244, 10, -4 },
{ -51453, 10, -4 },
{ 28358, 10, -4 },
{ -58244, 10, -4 },
{ 61449, 10, -4 },
{ 3967, 10, -4 },
{ -4401, 10, -3 },
{ 648, 10, -4 },
{ -10114, 10, -4 },
{ -4733, 10, -4 },
{ -5539, 10, -4 },
{ -48244, 10, -4 },
{ -49391, 10, -4 },
{ 1141, 10, -3 },
{ 78397, 10, -4 },
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{ -1414, 10, -4 },
{ 59386, 10, -4 },
{ 10153, 10, -4 },
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{ -77906, 10, -4 },
{ -63244, 10, -4 },
{ -7601, 10, -4 },
{ -68401, 10, -4 },
{ -608, 10, -4 },
{ -8535, 10, -3 },
{ -39886, 10, -4 },
{ 66829, 10, -4 },
{ 49881, 10, -4 },
{ 111037, 10, -4 },
{ -17106, 10, -4 },
{ -158, 10, -4 },
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{ 47819, 10, -4 },
{ 55262, 10, -4 },
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{ -222, 10, -3 },
{ -11725, 10, -4 },
{ -96917, 10, -4 },
{ -102298, 10, -4 },
{ 127985, 10, -4 },
{ 116418, 10, -4 },
{ -106422, 10, -4 },
{ -111803, 10, -4 },
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{ -107701, 10, -4 },
{ -116418, 10, -4 },
{ -127985, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
32,
35,
40,
44,
44,
45,
47,
47,
49,
51,
52,
56,
58,
62,
66,
68,
68,
70,
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73,
73,
78,
79,
81,
82,
83,
83,
84,
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87,
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90,
91,
94,
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},
aid2 {
51,
54,
16,
15,
18,
47,
54,
17,
51,
62,
19,
66,
24,
23,
22,
70,
72,
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27,
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88,
90,
91,
86,
86,
89,
89,
94,
95,
96,
96
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 265, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 17
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 39
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07FFC000000000000000000000000000001600000003060
C180000000005801F400001E00100800000D2CE19E063FC6F3C99200A803357774008280213122
2009D9A1BE6C988A76FEC2D1B394700866F611D8D8079DC9E08EA0000000000200004000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1
S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-[[amino(dimethy
lamino)methylene]amino]butyl]carbamoyl]-3-methyl-butyl]amino]-2-oxo-ethyl]amin
o]-1-benzyl-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-3-oxo-
propyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]-2-[[(2S)-2-amino-3-(4-hydro
xyphenyl)propanoyl]amino]butanediamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2
S)-1-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-1-[[(2S)-1-amino-1-oxo-
3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]a
mino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan
-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-
[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]butanediamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(2S)-1-[[(2S)-4-amino-
1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-5-[[amino(
dimethylamino)methylidene]amino]-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-
2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethy
l]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,
4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S
)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2
S)-1-[[(2S)-5-[[amino(dimethylamino)methylidene]amino]-1-[[(2S)-1-amino-1-oxo-
3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]a
mino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan
-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-
[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(2S)-1-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-[[2-[[(
2S)-1-[[(2S)-5-[[azanyl(dimethylamino)methylidene]amino]-1-[[(2S)-1-azanyl-1-o
xidanylidene-3-phenyl-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-4-
methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-1-oxida
nylidene-3-phenyl-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]am
ino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene
-propan-2-yl]-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]butanediami
de"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2S)-N-[(1S)-2-[[(1S)-3-amino-1-[[(1S)-2-[[(1S)-2-[[2-[[(1
S)-1-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]carbamoyl]-4-[[amino(dimeth
ylamino)methylene]amino]butyl]carbamoyl]-3-methyl-butyl]amino]-2-keto-ethyl]am
ino]-1-benzyl-2-keto-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-3-keto-pr
opyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]-2-[[(2S)-2-amino-3-(4-hydrox
yphenyl)propanoyl]amino]succinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C65H87N17O14/c1-36(2)26-47(60(92)75-45(20-13-25-7
1-65(70)82(3)4)59(91)76-46(56(69)88)28-37-14-7-5-8-15-37)74-55(87)34-73-58(90)
48(29-38-16-9-6-10-17-38)78-64(96)52(35-83)81-63(95)51(32-54(68)86)80-61(93)49
(30-40-33-72-44-19-12-11-18-42(40)44)79-62(94)50(31-53(67)85)77-57(89)43(66)27
-39-21-23-41(84)24-22-39/h5-12,14-19,21-24,33,36,43,45-52,72,83-84H,13,20,25-3
2,34-35,66H2,1-4H3,(H2,67,85)(H2,68,86)(H2,69,88)(H2,70,71)(H,73,90)(H,74,87)(
H,75,92)(H,76,91)(H,77,89)(H,78,96)(H,79,94)(H,80,93)(H,81,95)/t43-,45-,46-,47
-,48-,49-,50-,51-,52-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OCPWMJLUGMDFNB-NSWSVTGLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -13, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1329.66184052"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C65H87N17O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1330.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)CC(C(=O)NC(CCCN=C(N)N(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)N
)NC(=O)CNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CNC4=CC=CC
=C43)NC(=O)C(CC(=O)N)NC(=O)C(CC5=CC=C(C=C5)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N(C)C)C(=O)N[C@@H](CC1=
CC=CC=C1)C(=O)N)NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(
=O)N)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=C(C
=C5)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 515, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1329.66184052"
}
},
count {
heavy-atom 96,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}